MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00376110

Type: Ionized
Formula: C₁₅H₁₇FNO₃-

SMILES:

Fc1ccc(cc1NC(=O)C1CCCCC1C(=O)[O-])C

InChI:

InChI=1/C15H18FNO3/c1-9-6-7-12(16)13(8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h6-8,10-11H,2-5H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9259 kcal/mol

Physical Properties
Molecular Weight: 278.303 g/mol	logS: -3.70794	SlogP: 1.62892	Reactive groups: 0

Topological Properties
Globularity: 0.0486641	Sterimol/B1: 2.40432	Sterimol/B2: 2.80165	Sterimol/B3: 3.69609
Sterimol/B4: 6.50969	Sterimol/L: 14.644

Surface and Volume Properties
Accessible surface: 490.883	Positive charged surface: 305.525	Negative charged surface: 185.358	Volume: 258.875
Hydrophobic surface: 405.294	Hydrophilic surface: 85.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00376109
ASINEX-ZINC04833505